| The ONETEP linear-scaling density functional theory program JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ... The Journal of Chemical Physics 152 (17), 174111, 2020 | 166 | 2020 |
| Biomolecular force field parameterization via atoms-in-molecule electron density partitioning DJ Cole, JZ Vilseck, J Tirado-Rives, MC Payne, WL Jorgensen Journal of chemical theory and computation 12 (5), 2312-2323, 2016 | 154 | 2016 |
| Linear atomic cluster expansion force fields for organic molecules: beyond rmse DP Kovács, C Oord, J Kucera, AEA Allen, DJ Cole, C Ortner, G Csányi Journal of chemical theory and computation 17 (12), 7696-7711, 2021 | 119 | 2021 |
| QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics JT Horton, AEA Allen, LS Dodda, DJ Cole Journal of chemical information and modeling 59 (4), 1366-1381, 2019 | 112 | 2019 |
| Applications of large-scale density functional theory in biology DJ Cole, NDM Hine Journal of Physics: Condensed Matter 28 (39), 393001, 2016 | 110 | 2016 |
| Ion adsorption at the graphene/electrolyte interface DJ Cole, PK Ang, KP Loh The Journal of Physical Chemistry Letters 2 (14), 1799-1803, 2011 | 108 | 2011 |
| Development of a classical force field for the oxidized Si surface: Application to hydrophilic wafer bonding DJ Cole, MC Payne, G Csányi, S Mark Spearing, L Colombi Ciacchi The Journal of chemical physics 127 (20), 2007 | 104 | 2007 |
| Harmonic force constants for molecular mechanics force fields via Hessian matrix projection AEA Allen, MC Payne, DJ Cole Journal of chemical theory and computation 14 (1), 274-281, 2018 | 89 | 2018 |
| Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field S Boothroyd, PK Behara, OC Madin, DF Hahn, H Jang, V Gapsys, ... Journal of chemical theory and computation 19 (11), 3251-3275, 2023 | 88 | 2023 |
| Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules G Lever, DJ Cole, NDM Hine, PD Haynes, MC Payne Journal of Physics: Condensed Matter 25 (15), 152101, 2013 | 87 | 2013 |
| Toward ab initio optical spectroscopy of the Fenna–Matthews–Olson complex DJ Cole, AW Chin, NDM Hine, PD Haynes, MC Payne The Journal of Physical Chemistry Letters 4 (24), 4206-4212, 2013 | 66 | 2013 |
| Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces DJ Cole, MC Payne, LC Ciacchi Physical Chemistry Chemical Physics 11 (48), 11395-11399, 2009 | 63 | 2009 |
| Large-Scale Density Functional Theory Transition State Searching in Enzymes G Lever, DJ Cole, R Lonsdale, KE Ranaghan, DJ Wales, AJ Mulholland, ... The Journal of Physical Chemistry Letters 5 (21), 3614-3619, 2014 | 62 | 2014 |
| Role of spin in the calculation of Hubbard and Hund's parameters from first principles EB Linscott, DJ Cole, MC Payne, DD O'Regan Physical Review B 98 (23), 235157, 2018 | 59 | 2018 |
| Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design DJ Cole, J Tirado-Rives, WL Jorgensen Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 966-971, 2015 | 55 | 2015 |
| Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations DJ Cole, CK Skylaris, E Rajendra, AR Venkitaraman, MC Payne Europhysics Letters 91 (3), 37004, 2010 | 53 | 2010 |
| Renormalization of myoglobin–ligand binding energetics by quantum many-body effects C Weber, DJ Cole, DD O’Regan, MC Payne Proceedings of the National Academy of Sciences 111 (16), 5790-5795, 2014 | 49 | 2014 |
| Polarized protein-specific charges from atoms-in-molecule electron density partitioning LP Lee, DJ Cole, CK Skylaris, WL Jorgensen, MC Payne Journal of chemical theory and computation 9 (7), 2981-2991, 2013 | 49 | 2013 |
| Enhanced Monte Carlo sampling through replica exchange with solute tempering DJ Cole, J Tirado-Rives, WL Jorgensen Journal of chemical theory and computation 10 (2), 565-571, 2014 | 48 | 2014 |
| Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms LP Lee, NG Limas, DJ Cole, MC Payne, CK Skylaris, TA Manz Journal of Chemical Theory and Computation 10 (12), 5377-5390, 2014 | 45 | 2014 |
